Structure of PDB 4kcq Chain B

Receptor sequence

>4kcqB (length=403) Species: 9913 (Bos taurus)

KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLSQA
RDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQA
WRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSA
ITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQH
GWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALG
LRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILE
DVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSF
MKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQP
DPW

3D structure

• PDB: 4kcq Potent and Selective Double-Headed Thiophene-2-carboximidamide Inhibitors of Neuronal Nitric Oxide Synthase for the Treatment of Melanoma.
• Chain: B
• Resolution: 2.03 Å

Enzymatic activity

• Catalytic site (original residue number in PDB): C186 R189 W358 E363
• Catalytic site (residue number reindexed from 1): C107 R110 W279 E284
• Enzyme Commision number: 1.14.13.39: nitric-oxide synthase (NADPH).

Interaction with ligand

Site #	Ligand	Ligand chain	Binding residues on receptor (original residue number in PDB)	Binding residues on receptor (residue number reindexed from 1)	Binding affinity
BS01	H4B	B	W447 F462 E465	W368 F383 E386
BS02	ZN	B	C96 C101	C28 C33
BS03	HEM	B	W180 R185 C186 V187 F355 W358 E363 W449 F475 Y477	W101 R106 C107 V108 F276 W279 E284 W370 F396 Y398
BS04	H4B	B	S104 R367 A448 W449	S36 R288 A369 W370
BS05	1QF	B	V106 L107 P336 V338 F355 S356 G357 E363 Y477	V38 L39 P257 V259 F276 S277 G278 E284 Y398	MOAD: Ki=41.4uM

Gene Ontology

Molecular Function

• GO:0004517 nitric-oxide synthase activity

Biological Process

• GO:0006809 nitric oxide biosynthetic process

External links

• PDB: RCSB:4kcq, PDBe:4kcq, PDBj:4kcq
• PDBsum: 4kcq
• PubMed: 24447275
• UniProt: P29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)